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Molecule
Dimethyl Isosorbide
CAS: 5306-85-4 · C8H14O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5306-85-4
- Molecular Formula
- C8H14O4
- Molecular Mass
- 174.20 g/mol
Identifiers
CAS Registry Number
5306-85-4
SMILES
CO[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC
InChI Key
MEJYDZQQVZJMPP-ULAWRXDQSA-N
InChI
InChI=1S/C8H14O4/c1-9-5-3-11-8-6(10-2)4-12-7(5)8/h5-8H,3-4H2,1-2H3/t5-,6+,7-,8-/m1/s1
Names and Synonyms
- Dimethyl Isosorbide Synonym
- D-Glucitol, 1,4:3,6-dianhydro-2,5-di-O-methyl- Synonym
- Glucitol, 1,4:3,6-dianhydro-2,5-di-O-methyl-, D- Synonym
- Sorbitol, 1,4:3,6-dianhydro-2,5-di-O-methyl- Synonym
- Furo[3,2-b]furan, D-glucitol deriv. Synonym
- 1,4:3,6-Dianhydro-2,5-di-O-methyl-D-glucitol Synonym
- Dimethyl isosorbide Synonym
- Isosorbide dimethyl ether Synonym
- Arlasolve DMI Synonym
- 2,5-Di-O-methyl-1,4:3,6-dianhydro-D-glucitol Synonym
- NSC 40727 Synonym
- NSC 44695 Synonym
- Gransolve DMI Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.20 g/mol | CAS Common Chemistry |
| 174.19599999999997 g/mol | RDKit | |
| 174.196 g/mol | RDKit | |
| Density | 1.16 g/cm³ | CAS Common Chemistry |
| 1.1635 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 234 °C | CAS Common Chemistry |
| Canonical SMILES | O(C)C1COC2C(OC)COC12 | CAS Common Chemistry |
| InChI | InChI=1S/C8H14O4/c1-9-5-3-11-8-6(10-2)4-12-7(5)8/h5-8H,3-4H2,1-2H3/t5-,6+,7-,8-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MEJYDZQQVZJMPP-ULAWRXDQSA-N | CAS Common Chemistry |
| Melting Point | <-50 °C | CAS Common Chemistry |
| Name | Dimethyl isosorbide | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 36.92 Ų | RDKit |
| LogP | -0.18600000000000017 | RDKit |
| -0.186 | RDKit | |
| Molar Refractivity | 41.07400000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 174.089208928 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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Quick conversion
MW = 174.20 g/mol; density = 1.160 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H14O4.
